Yazar "Harismah, K." seçeneğine göre listele

Listeleniyor 1 - 3 / 3
  • [ X ]
    Öğe
    A facile detection of ethanol by the Be/Mg/Ca-enhanced fullerenes: Insights from density functional theory
    (Elsevier, 2023) Toiserkani, F.; Mirzaei, M.; Alcan, V.; Harismah, K.; Salem-Bekhit, M. M.
    This work was done due to a need of developing a facile detection platform of ethanol (EtOH) type of alcohol for various reasons from the police uses up to the medical and industrial uses. To this aim, a representative model of fullerene (FULL) was doped by each of the beryllium (Be), magnesium (Mg), and calcium (Ca) alkali-earth atoms to produce MFULL counterparts including BeFULL, MgFULL, and CaFULL to be examined towards the adsorption of EtOH substance. Accordingly, the models were stabilized and their structural features were evaluated in addition to the evaluation of electronic based frontier molecular orbital features. The results showed possibility of formation of EtOH@FULL and EtOH@MFULL complexes by a priority of formation of the doped models, in which the formation of EtOH@BeFULL complex was found at the highest level of suitability regarding the energy terms and integration details. Subsequently, the electronic features indicated measurable variation of molecular orbital levels to approach a point of detection of adsorbed EtOH by the assistance of fullerenes. Meaningful results were found by performing density functional theory (DFT) calculations for showing the stability of EtOH@MFULL complexes besides evaluating measurable electronic features. Accordingly, the idea of developing a facile detection of EtOH by the Be/Mg/Ca-enhanced fullerenes was affirmed.
  • [ X ]
    Öğe
    Assessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations
    (Elsevier, 2023) Saadh, M. J.; Mirzaei, M.; Abdullaev, S.; Pecho, R. D. Cosme; Harismah, K.; Salem-Bekhit, M. M.; Akhavan-Sigari, R.
    The current density functional theory (DFT) work was done for assessing beryllium oxide, magnesium oxide, and calcium oxide nanocages; assigned by BeO, MgO, and CaO, for a facile detection of hazardous phosgene oxime (CX) substance in order to approach novel materials developments for the hazardous substances detections. The results indicated meaningful formations of the complexes in an adsorption strength order; CX@BeO < CX@MgO < CX@CaO, resulting a suitable recovery time. Further conductance rate analyses were done to see the features of detection processes, in which measuring the molecular orbitals variations indicated the detectable formation of complexes. The values of energy gap could stand for managing the detection processes. Additionally, analyzing the impacts of watery and oily environments showed the suitability of watery medium for reaching a better stability of models in comparison with the oily medium.
  • [ X ]
    Öğe
    Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug
    (Elsevier, 2023) Saadh, M. J.; Harismah, K.; Ruiz-Balvin, M. C.; Dai, M.; Arias-Gonzales, J. L.; Cotrina-Aliaga, J. C.; Mohany, M.
    Density functional theory (DFT) based computational assessments were done on sensing functions of an oxygendecorated silicon carbide (O-SiC) nanocage particle for the adsorption of mesalazine (MLZ) drug. By the importance of MLZ for medication of inflammation diseases, this work was done to make a possible drug enhancement in the presence of the O-SiC nanocage particle. Interactions of MLZ and O-SiC yielded three complexes; C1, C2, and C3, with a significant role of the carboxyl group of MLZ for making the strongest complex (C2). All complexes were reasonable in strengths by their interaction energies -17.85, -9.47, and -9.21 kcal/ mol for C2, C1, and C3, respectively. Additionally, the molecular orbital electronic features showed variations of the models leading to a distinguishable conductance rate to yield sensing functions. As a consequence, the interacting MLZ@O-SiC models were assessed to approach a successful sensing function for employing in the further drug development processes.